Tribenzo[b,def,p]chrysene (C28H16) - #2085

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS Orbitals Excitons

LUMO+3 A 0 0.559 eV
LUMO+2 A 0 -0.011 eV
LUMO+1 A 0 -0.290 eV
LUMO ● A 0 -1.183 eV
HOMO ● A 2 -6.398 eV
HOMO-1 A 2 -7.352 eV
HOMO-2 A 2 -7.751 eV
HOMO-3 A 2 -8.426 eV
HOMO-4 A 2 -8.628 eV
HOMO-5 A 2 -9.012 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29283.70

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 01:22:48

Added 2026-09-14 09:22:13

Legacy ID None

System

Full Name Tribenzo[b,def,p]chrysene

Short Name tribenzo[b,def,p]chrysene

PubChem CID 181260

Formula C28H16

Mass 352.4 u

Point Group C1

Orientation xy

Aliases heptacyclo[14.10.2.0^{2,7}.0^{8,28}.0^{9,14}.0^{19,27}.0^{20,25}]octacosa-1(26),2,4,6,8(28),9,11,13,15,17,19(27),20,22,24-tetradecaene
tribenzo[c,f,pqr]tetraphene

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
2085 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM